mdtools/headers/Afine.hpp

#ifndef __AFINE_HPP__
#define __AFINE_HPP__

#include "Atom.hpp"
#include "Molecule.hpp"


class Afine{

public:
  Afine( Atom ** atoms, int n_atoms );
  Afine( Atom ** atoms, Molecule **molecules,
         int n_atoms, int_n_molecules,
         double box_x, double box_y, double box_z );
  ~Afine();

  void transform( double &box_x, double &box_y, double &box_z, double scale );
  
private:
  
  double *c_qx; // atom position arrays
  double *c_qy;
  double *c_qz;
  
  double *c_mqx; // molecular position arrays
  double *c_mqy;
  double *c_mqz;

  double *c_tqx; // transformed positions
  double *c_tqy;
  double *c_tqz;


};


#endif
Revision:	11
Committed:	Tue Jul 9 18:40:59 2002 UTC (23 years, 3 months ago) by mmeineke
File size:	629 byte(s)
Log Message:	This commit was generated by cvs2svn to compensate for changes in r10, which included commits to RCS files with non-trunk default branches.
#	Content
1	#ifndef __AFINE_HPP__
2	#define __AFINE_HPP__
3
4	#include "Atom.hpp"
5	#include "Molecule.hpp"
6
7
8	class Afine{
9
10	public:
11	Afine( Atom ** atoms, int n_atoms );
12	Afine( Atom atoms, Molecule molecules,
13	int n_atoms, int_n_molecules,
14	double box_x, double box_y, double box_z );
15	~Afine();
16
17	void transform( double &box_x, double &box_y, double &box_z, double scale );
18
19	private:
20
21	double *c_qx; // atom position arrays
22	double *c_qy;
23	double *c_qz;
24
25	double *c_mqx; // molecular position arrays
26	double *c_mqy;
27	double *c_mqz;
28
29	double *c_tqx; // transformed positions
30	double *c_tqy;
31	double *c_tqz;
32
33
34	};
35
36
37	#endif